4-[2-[[(1'R,4S)-6-[(1-tert-butylpyrazol-4-yl)carbamoyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]-4-isocyanophenyl]butanoic acid

C31H33N5O5 — CID 140829267

About 4-[2-[[(1'R,4S)-6-[(1-tert-butylpyrazol-4-yl)carbamoyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]-4-isocyanophenyl]butanoic acid

4-[2-[[(1'R,4S)-6-[(1-tert-butylpyrazol-4-yl)carbamoyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]-4-isocyanophenyl]butanoic acid (PubChem CID 140829267) has the molecular formula C31H33N5O5 and a molecular weight of 555.64 g/mol. Its IUPAC name is 4-[2-[[(1'R,4S)-6-[(1-tert-butylpyrazol-4-yl)carbamoyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]-4-isocyanophenyl]butanoic acid.

Molecular Properties

• Compound Name: 4-[2-[[(1'R,4S)-6-[(1-tert-butylpyrazol-4-yl)carbamoyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]-4-isocyanophenyl]butanoic acid
• PubChem CID: 140829267
• Molecular Formula: C31H33N5O5
• Molecular Weight: 555.64 g/mol
• Exact Mass: 555.25
• IUPAC Name: 4-[2-[[(1'R,4S)-6-[(1-tert-butylpyrazol-4-yl)carbamoyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]-4-isocyanophenyl]butanoic acid
• SMILES: [C-]#[N+]c1ccc(CCCC(=O)O)c(NC(=O)[C@@H]2C[C@]23CCOc2ccc(C(=O)Nc4cnn(C(C)(C)C)c4)cc23)c1
• InChI: InChI=1S/C31H33N5O5/c1-30(2,3)36-18-22(17-33-36)34-28(39)20-9-11-26-23(14-20)31(12-13-41-26)16-24(31)29(40)35-25-15-21(32-4)10-8-19(25)6-5-7-27(37)38/h8-11,14-15,17-18,24H,5-7,12-13,16H2,1-3H3,(H,34,39)(H,35,40)(H,37,38)/t24-,31-/m0/s1
• InChIKey: LHLOAVOBCDNDQT-DLLPINGYSA-N
• XLogP: 5.53
• TPSA: 126.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.64
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(1'R,4S)-6-[(1-tert-butylpyrazol-4-yl)carbamoyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]-4-isocyanophenyl]butanoic acid?

The IUPAC name of 4-[2-[[(1'R,4S)-6-[(1-tert-butylpyrazol-4-yl)carbamoyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]-4-isocyanophenyl]butanoic acid (CID 140829267) is 4-[2-[[(1'R,4S)-6-[(1-tert-butylpyrazol-4-yl)carbamoyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]-4-isocyanophenyl]butanoic acid.

What is the SMILES notation for 4-[2-[[(1'R,4S)-6-[(1-tert-butylpyrazol-4-yl)carbamoyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]-4-isocyanophenyl]butanoic acid?

The canonical SMILES for 4-[2-[[(1'R,4S)-6-[(1-tert-butylpyrazol-4-yl)carbamoyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]-4-isocyanophenyl]butanoic acid is [C-]#[N+]c1ccc(CCCC(=O)O)c(NC(=O)[C@@H]2C[C@]23CCOc2ccc(C(=O)Nc4cnn(C(C)(C)C)c4)cc23)c1.

What is the InChIKey of 4-[2-[[(1'R,4S)-6-[(1-tert-butylpyrazol-4-yl)carbamoyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]-4-isocyanophenyl]butanoic acid?

The InChIKey is LHLOAVOBCDNDQT-DLLPINGYSA-N. The full InChI is InChI=1S/C31H33N5O5/c1-30(2,3)36-18-22(17-33-36)34-28(39)20-9-11-26-23(14-20)31(12-13-41-26)16-24(31)29(40)35-25-15-21(32-4)10-8-19(25)6-5-7-27(37)38/h8-11,14-15,17-18,24H,5-7,12-13,16H2,1-3H3,(H,34,39)(H,35,40)(H,37,38)/t24-,31-/m0/s1.

What are the key properties of 4-[2-[[(1'R,4S)-6-[(1-tert-butylpyrazol-4-yl)carbamoyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]-4-isocyanophenyl]butanoic acid?

4-[2-[[(1'R,4S)-6-[(1-tert-butylpyrazol-4-yl)carbamoyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]-4-isocyanophenyl]butanoic acid has a molecular weight of 555.64 g/mol, XLogP of 5.53, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[(1'R,4S)-6-[(1-tert-butylpyrazol-4-yl)carbamoyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]-4-isocyanophenyl]butanoic acid is sourced from PubChem (CID 140829267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).